N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide

C32H40ClN3O5S — CID 132752840

IUPACN-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H40ClN3O5S/c1-7-24(5)34-32(38)29(8-2)35(20-25-12-15-27(41-6)16-13-25)31(37)21-36(30-19-26(33)14-11-23(30)4)42(39,40)28-17-9-22(3)10-18-28/h9-19,24,29H,7-8,20-21H2,1-6H3,(H,34,38)
InChIKeyPRFREKWOMWAGLC-UHFFFAOYSA-N
MW614.21 g/mol
LogP5.88
Rot. Bonds13

About N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide

N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide (PubChem CID 132752840) has the molecular formula C32H40ClN3O5S and a molecular weight of 614.21 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
PubChem CID132752840
Molecular FormulaC32H40ClN3O5S
Molecular Weight614.21 g/mol
Exact Mass613.24
IUPAC NameN-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H40ClN3O5S/c1-7-24(5)34-32(38)29(8-2)35(20-25-12-15-27(41-6)16-13-25)31(37)21-36(30-19-26(33)14-11-23(30)4)42(39,40)28-17-9-22(3)10-18-28/h9-19,24,29H,7-8,20-21H2,1-6H3,(H,34,38)
InChIKeyPRFREKWOMWAGLC-UHFFFAOYSA-N
XLogP5.88
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.21
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132750280
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100744782
N-butan-2-yl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132750264
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125101927
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132746714
(2S)-2-[benzyl-[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125095797
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100701293
N-butan-2-yl-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 132753564
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 125097002
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100620551
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100679570
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125103296

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide (CID 132752840) is N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide is CCC(C)NC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
The InChIKey is PRFREKWOMWAGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN3O5S/c1-7-24(5)34-32(38)29(8-2)35(20-25-12-15-27(41-6)16-13-25)31(37)21-36(30-19-26(33)14-11-23(30)4)42(39,40)28-17-9-22(3)10-18-28/h9-19,24,29H,7-8,20-21H2,1-6H3,(H,34,38).
What are the key properties of N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 614.21 g/mol, XLogP of 5.88, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132752840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).